NIST 06251420483D 1 1.00000 -404.55360 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 5.0995 -0.7912 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 0.4140 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 0.8725 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 0.3670 0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 1.9543 -0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 1.1561 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.2312 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2176 1.7893 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1572 0.2347 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -1.0811 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -1.6471 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.5626 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 1.2672 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 0.1921 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 2.1519 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 3.2577 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1396 2.3840 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 2.4442 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2992 1.0113 2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0999 0.7946 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2621 -0.5667 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9884 -0.2266 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 6 8 1 0 6 9 1 0 6 7 1 0 7 5 1 0 5 3 1 0 3 4 2 0 6 4 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 9 21 1 0 9 22 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-06-25 > 5146-88-3 > B3LYP/6-31G* > 0.9708 debye > -404.553598268 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.8808 0.0092 56.0692 0.0185 144.1656 2.6669 168.7277 0.9887 222.9343 0.1137 231.3888 0.5242 261.3772 0.3140 330.6631 0.6925 331.6247 1.9863 383.3200 3.0096 445.9612 2.2667 452.1223 3.3477 599.4087 1.3891 627.6053 6.0318 666.6524 3.2071 811.9580 6.3358 830.5250 2.5125 899.4210 7.6752 936.7159 0.2979 943.0956 19.3032 976.9495 1.2326 985.5597 13.9580 1011.6151 9.7952 1043.4251 59.5073 1045.5756 1.3678 1112.9508 2.5274 1125.4254 0.0423 1186.4227 74.4343 1207.9145 0.3223 1223.7666 53.1032 1277.7744 43.0573 1278.1993 9.8224 1296.9987 0.9330 1379.1786 7.9401 1421.4650 22.4262 1424.5105 7.1494 1444.1878 4.6948 1447.0300 0.2517 1503.5757 4.8765 1508.5924 0.6206 1516.4267 1.8415 1522.7090 5.5276 1525.8522 2.9099 1532.4476 6.2697 1534.5897 7.1711 1551.1227 0.5477 1746.1094 156.5703 3044.1398 21.1882 3044.2914 21.1003 3048.6867 16.5128 3064.2364 55.2217 3066.1945 16.0751 3070.3726 9.6057 3107.3566 23.9945 3112.1450 18.1892 3115.9815 43.9136 3129.8855 11.3899 3133.6009 32.2147 3134.2331 34.9935 3144.0248 23.3789 > 2.84299 GHz 1.10488 GHz 0.97770 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$